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Updated: Jan 15, 2026

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Ultrabright Sb3+-Based Zero-Dimensional Hybrid (DTA)2SbCl5: Dual-Band Self-Trapped Exciton Emission Mechanism
Yaqi Hao1, Changxiong Sun2, Jinming Ye1
1State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China.
Abstract:
To overcome toxicity and instability in lead halides, Sb-based hybrids emerge as alternatives due to low toxicity and high stability. However, current mechanistic studies of Sb-halide luminescence primarily rely on experimental characterization combined with the density of states (DOS) and band structure, lacking atomic orbitally resolved insights from excited-state calculations. We report a novel zero-dimensional (0D) Sb-hybrid, (DTA)2SbCl5, exhibiting bright-orange dual emission (480/630 nm) with a photoluminescence quantum yield (PLQY) of 91.4% and exceptional stability. Combined experimental characterization and atomic orbital analysis attribute the dual peaks to singlet and triplet self-trapped exciton (STE) transitions. By innovatively integrating molecular dynamics (MD) simulations with atomic orbital composition analysis, we explain the phenomenon of switching dominance between singlet and triplet states with increasing temperature. This work establishes a robust methodology for probing photophysical mechanisms in Sb3+-based hybrids via postprocessing atomic orbital analysis, providing critical insights for designing ecofriendly optoelectronic materials.
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